U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg(CoO2)4 by Materials Project
Abstract
Mg(CoO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Mg–O bond lengths are 2.14 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent MgO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.86 Å) and four longer (1.89 Å) Co–O bond length. In the second Co+3.50+ site, Co+3.50+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent MgO6 octahedra and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Co–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co+3.50+ atoms.
- Publication Date:
- Other Number(s):
- mvc-11656
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Co-Mg-O; Mg(CoO2)4; crystal structure
- OSTI Identifier:
- 1318289
- DOI:
- https://doi.org/10.17188/1318289
Citation Formats
Materials Data on Mg(CoO2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318289.
Materials Data on Mg(CoO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1318289
2020.
"Materials Data on Mg(CoO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1318289. https://www.osti.gov/servlets/purl/1318289. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1318289,
title = {Materials Data on Mg(CoO2)4 by Materials Project},
abstractNote = {Mg(CoO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Mg–O bond lengths are 2.14 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent MgO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.86 Å) and four longer (1.89 Å) Co–O bond length. In the second Co+3.50+ site, Co+3.50+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent MgO6 octahedra and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Co–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co+3.50+ atoms.},
doi = {10.17188/1318289},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}